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CHEMISTRY
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2 Analytical Methods

Synopsis

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Chemistry

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Also known as: Yggfl, Leu-enkephalin;leucine enkephalin;leucyl-enkephalin, Nsc350588, Nsc-350588, [leu]-enkephalin, Leucine_enkephalin

Molecular Formula

C₂₈H₃₇N₅O₇

Molecular Weight

555.6 g/mol

InChI Key

URLZCHNOLZSCCA-UHFFFAOYSA-N

1 2D Structure

Enkephalin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)

2.1.3 InChI Key

URLZCHNOLZSCCA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Yggfl

2. Leu-enkephalin;leucine Enkephalin;leucyl-enkephalin

3. Nsc350588

4. Nsc-350588

5. [leu]-enkephalin

6. Leucine_enkephalin

7. Spectrum_001429

8. Spectrum2_001177

9. Spectrum3_001521

10. Spectrum4_001048

11. Spectrum5_000656

12. Bspbio_002902

13. Kbiogr_001316

14. Kbioss_001909

15. Divk1c_001010

16. Schembl631958

17. Spbio_001193

18. Gtpl1613

19. Chebi:91634

20. Hms503i21

21. Kbio1_001010

22. Kbio2_001909

23. Kbio2_004477

24. Kbio2_007045

25. Kbio3_002402

26. Ninds_001010

27. Ccg-40269

28. Idi1_001010

29. Smp1_000176

30. Ncgc00178398-01

31. 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic Acid

32. Ft-0770723

33. L000867

34. Brd-a32836748-001-01-1

35. Q27080195

36. 14-amino-5-benzyl-15-(4-hydroxyphenyl)-2-isobutyl-4,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic Acid

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₇N₅O₇
Molecular Weight	555.6 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	15
Exact Mass	555.26929854 g/mol
Monoisotopic Mass	555.26929854 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	854
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1